methyl 2-(1-bromoethyl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxylate

C16H13BrF3NO3 — CID 134204688

IUPACmethyl 2-(1-bromoethyl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Oc2ccc(C(F)(F)F)cc2)nc1C(C)Br
InChIInChI=1S/C16H13BrF3NO3/c1-9(17)14-12(15(22)23-2)7-8-13(21-14)24-11-5-3-10(4-6-11)16(18,19)20/h3-9H,1-2H3
InChIKeyGKWFONXPNSBHQE-UHFFFAOYSA-N
MW404.18 g/mol
LogP5.14
Rot. Bonds4

About methyl 2-(1-bromoethyl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxylate

methyl 2-(1-bromoethyl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxylate (PubChem CID 134204688) has the molecular formula C16H13BrF3NO3 and a molecular weight of 404.18 g/mol. Its IUPAC name is methyl 2-(1-bromoethyl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-bromoethyl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
PubChem CID134204688
Molecular FormulaC16H13BrF3NO3
Molecular Weight404.18 g/mol
Exact Mass403.00
IUPAC Namemethyl 2-(1-bromoethyl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Oc2ccc(C(F)(F)F)cc2)nc1C(C)Br
InChIInChI=1S/C16H13BrF3NO3/c1-9(17)14-12(15(22)23-2)7-8-13(21-14)24-11-5-3-10(4-6-11)16(18,19)20/h3-9H,1-2H3
InChIKeyGKWFONXPNSBHQE-UHFFFAOYSA-N
XLogP5.14
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.18
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-bromoethyl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxylate?
The IUPAC name of methyl 2-(1-bromoethyl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxylate (CID 134204688) is methyl 2-(1-bromoethyl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(1-bromoethyl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(1-bromoethyl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxylate is COC(=O)c1ccc(Oc2ccc(C(F)(F)F)cc2)nc1C(C)Br.
What is the InChIKey of methyl 2-(1-bromoethyl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxylate?
The InChIKey is GKWFONXPNSBHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF3NO3/c1-9(17)14-12(15(22)23-2)7-8-13(21-14)24-11-5-3-10(4-6-11)16(18,19)20/h3-9H,1-2H3.
What are the key properties of methyl 2-(1-bromoethyl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxylate?
methyl 2-(1-bromoethyl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxylate has a molecular weight of 404.18 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-bromoethyl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxylate is sourced from PubChem (CID 134204688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).